GENERAL INFO

Title: 000001765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 8 O 8 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2020.44660146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7419 -2.6986 -0.0230 3.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7591 -200.5465 -202.4281 18.4146 31.9584 -6.7754

JOB |

Energies

Energy Value Units
SCF Done: -2020.44652945 Eh
Zero-point correction 0.400831 Eh
Thermal correction to Energy 0.434282 Eh
Thermal correction to Enthalpy 0.435226 Eh
Thermal correction to Gibbs Free Energy 0.332715 Eh
Sum of electronic and zero-point Energies -2020.045698 Eh
Sum of electronic and thermal Energies -2020.012247 Eh
Sum of electronic and thermal Enthalpies -2020.011303 Eh
Sum of electronic and thermal Free Energies -2020.113815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0927 2.3912 -0.4692 3.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3993 -208.7143 -204.8468 -18.4815 -26.0506 -12.6102

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